Mod:Hunt Research Group:multiwfn mp2 density

Using MP2 Densities in Surface Analysis with Multiwfn

• for a system at the MP2 (or other non-HF, non-DFT) level of theory
• either generate the wfn/wfx file as part of the G16 job or using the *.fchk file
• BOTH cases you must use density=current or density=mp2 keyword

Using the *.fchk file

• you can see what density is available by running

grep -i '*.fck'

• for example

grep -i 'dens' HNO3_Dimer_c6_MP2_augccpVT+dZ_SP_wfx.fchk
# output=wfx density=mp2 mp2=full/gen int=ultrafine scf=conv
RMS Density                                R      6.409540209043613E-10
Total SCF Density                          R   N=       85905
Total MP2 Density                          R   N=       85905

• load the *.fchk file into Multiwfn
• then follow these steps

select 200 Other functions (Part 2)

16 Generate natural orbitals based on the density matrix in .fch/.fchk file

MP2

• it then offers if you want to export the data to a .wfn file

actually it creates "new.mwfn" which is a .wfn file

• you will need to load this file to get the right density